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Phase annealing in SHELX-90: direct methods for larger structures
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TLDR
In this article, a phase annealing method, related to the simulated-annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution.Abstract:
A number of extensions to the multisolution approach to the crystallographic phase problem are discussed in which the negative quartet relations play an important role. A phase annealing method, related to the simulated annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution. The ideas presented here are incorporated in the program system SHELX-90; the philosophical and mathematical background to the direct-methods part (SHELXS) of this system is described.read more
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Synthesis and oxygenation of a nickel(II) and zinc(II) dithiolate: an experimental and theoretical comparison.
TL;DR: The diamino-dithiolato N2S2 ligand N,N'-bis-2-methyl-mercaptopropyl-N,N-dimethylethylenediamine, H2bmmp-dmed, and its nickel and zinc complexes have been prepared and their reactivities with hydrogen peroxide investigated.
Journal ArticleDOI
Linear pentacobalt complexes: synthesis, structures, and physical properties of neutral and one-electron oxidation compounds
Chen-Yu Yeh,Chung Hsien Chou,Kun-Chih Pan,Chih-Chieh Wang,Gene-Hsiang Lee,Y. Oliver Su,Shie-Ming Peng,Shie-Ming Peng +7 more
TL;DR: In this article, a series of linear pentanuclear cobalt complexes, including both neutral and one-electron oxidized forms, have been synthesized, and magnetic measurements indicate that the neutral and oxidized molecules have spin states of S ✓ 1/2 and 1, respectively.
Journal ArticleDOI
Synthesis of symmetric dithiophosphinic acids for minor actinide extraction
John R. Klaehn,Dean R. Peterman,Mason K. Harrup,Richard D. Tillotson,Thomas A. Luther,Jack D. Law,Lee M. Daniels +6 more
TL;DR: In this paper, new aromatic dithiophosphinic acid (R2PS2H; DPAH) derivatives were isolated using a synthetic pathway based on nucleophilic addition at phosphorus, which leads to regiospecific aromatic substituents on phosphorus.
Journal ArticleDOI
Stable Silanetriols as Building Blocks for the Synthesis of Titanasilasesquioxanes—Model Compounds for Titanium‐Doped Zeolites
Norbert Winkhofer,Andreas Voigt,Hendrik Dorn,Herbert W. Roesky,Alexander Steiner,Dietmar Stalke,Armin Reller +6 more
TL;DR: In this article, Dietzsch et al. discuss the importance of diversity in the literature and propose an approach to improve the quality of literature published by the authors of this paper.
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Synthesis, Structures, and Biological Studies of Heterobimetallic Au(I)–Ru(II) Complexes Involving N-Heterocyclic Carbene-Based Multidentate Ligands
Luca Boselli,Maëlle Carraz,Serge Mazères,Lucie Paloque,German Gonzalez,Françoise Benoit-Vical,Alexis Valentin,Catherine Hemmert,Heinz Gornitzka +8 more
TL;DR: In this article, three heterobimetallic gold(I)-ruthenium(II) complexes containing heteroditopic bipyridine-N-heterocyclic carbene (NHC) ligands were synthesized and fully characterized by spectroscopic methods and in one case by single-crystal X-ray diffraction.
References
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Book
Crystallographic Computing 3: Data Collection, Structure Determination, Proteins and Databases
TL;DR: The latest in a series on crystallographic computing, this collection of 33 papers covers the full spectrum of computer applications in crystallography, including the use of micro-, mini-, and mainframe computers.